N-cyclopropyl-1-[1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 500153
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)NC4CC4)CCC3)CC2)c(C2CC2)ocn1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1ncoc1C1CC1)NC1CC1
• InChI: InChI=1S/C21H30N4O3/c26-20(23-16-5-6-16)15-2-1-9-25(12-15)17-7-10-24(11-8-17)21(27)18-19(14-3-4-14)28-13-22-18/h13-17H,1-12H2,(H,23,26)
• InChIKey: HEEUFODRLZMWSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.492592
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9768372
• LogD (pH = 7.4): -1.5719585
• Log P: 0.3604328
• 摩尔折射率: 105.2194 cm^3
• 极化性: 40.242542 Å^3
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.38
• LOG S: -3.0
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 5